- Home
- Publications
- Publication Search
- Publication Details
Title
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
Authors
Keywords
-
Journal
MOLECULES
Volume 24, Issue 9, Pages 1653
Publisher
MDPI AG
Online
2019-04-29
DOI
10.3390/molecules24091653
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water
- (2018) Cristina García-Iriepa et al. Journal of Chemical Theory and Computation
- Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods
- (2018) Adrián Gómez Pueyo et al. Journal of Chemical Theory and Computation
- Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics
- (2018) Angela Parise et al. Journal of Physical Chemistry Letters
- Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
- (2018) Louis Lagardère et al. Chemical Science
- Tinker 8: Software Tools for Molecular Design
- (2018) Joshua A. Rackers et al. Journal of Chemical Theory and Computation
- Retardation in electron dynamics simulations based on time-dependent density functional theory
- (2018) Xiaojing Wu et al. EUROPEAN PHYSICAL JOURNAL D
- Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange
- (2018) Francisco A. Delesma et al. Journal of Chemical Theory and Computation
- Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model
- (2018) Andrew Wildman et al. Journal of Chemical Theory and Computation
- Simulating Electron Dynamics in Polarizable Environments
- (2017) Xiaojing Wu et al. Journal of Chemical Theory and Computation
- On the accuracy of population analyses based on fitted densities#
- (2017) Aurélien de la Lande et al. JOURNAL OF MOLECULAR MODELING
- Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
- (2017) Jerome Cuny et al. JOURNAL OF MOLECULAR MODELING
- Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
- (2017) Greta Donati et al. Journal of Physical Chemistry Letters
- LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
- (2016) Eric G. Kratz et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Cuby: An integrative framework for computational chemistry
- (2016) Jan Řezáč JOURNAL OF COMPUTATIONAL CHEMISTRY
- Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase
- (2016) Fabien Cailliez et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quantum effects in ultrafast electron transfers within cryptochromes
- (2016) Thiago Firmino et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
- (2015) Elizabeth Brunk et al. CHEMICAL REVIEWS
- A new mixed self-consistent field procedure
- (2015) A. Alvarez-Ibarra et al. MOLECULAR PHYSICS
- QM/MM Calculations with deMon2k
- (2015) Dennis Salahub et al. MOLECULES
- Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds
- (2015) E. Mangaud et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
- (2014) Pascal Krause et al. JOURNAL OF CHEMICAL PHYSICS
- Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
- (2014) Uriel N. Morzan et al. JOURNAL OF CHEMICAL PHYSICS
- Robust and efficient variational fitting of Fock exchange
- (2014) Daniel Mejía-Rodríguez et al. JOURNAL OF CHEMICAL PHYSICS
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
- (2013) Basile F. E. Curchod et al. CHEMPHYSCHEM
- PLUMED 2: New feathers for an old bird
- (2013) Gareth A. Tribello et al. COMPUTER PHYSICS COMMUNICATIONS
- Double asymptotic expansion of three-center electronic repulsion integrals
- (2013) A. Alvarez-Ibarra et al. JOURNAL OF CHEMICAL PHYSICS
- CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
- (2013) Jing Huang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- ChemShell-a modular software package for QM/MM simulations
- (2013) Sebastian Metz et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations
- (2012) Aurelio Alvarez-Ibarra et al. Journal of Chemical Theory and Computation
- Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions
- (2012) Urmi Doshi et al. Journal of Chemical Theory and Computation
- An overview of the Amber biomolecular simulation package
- (2012) Romelia Salomon-Ferrer et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
- (2011) Kenneth Lopata et al. Journal of Chemical Theory and Computation
- Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Umbrella sampling
- (2011) Johannes Kästner Wiley Interdisciplinary Reviews-Computational Molecular Science
- Metadynamics
- (2011) Alessandro Barducci et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- The discovery of unexpected isomers in sodium heptamers by Born–Oppenheimer molecular dynamics
- (2009) José Manuel Vásquez-Pérez et al. JOURNAL OF CHEMICAL PHYSICS
- A MinMax self-consistent-field approach for auxiliary density functional theory
- (2009) Andreas M. Köster et al. JOURNAL OF CHEMICAL PHYSICS
- Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
- (2009) Anders M. N. Niklasson et al. JOURNAL OF CHEMICAL PHYSICS
- Umbrella integration in two or more reaction coordinates
- (2009) Johannes Kästner JOURNAL OF CHEMICAL PHYSICS
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Derivation of interpretative models for long range electron transfer from constrained density functional theory
- (2009) Aurélien de la Lande et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Polarization effects in molecular mechanical force fields
- (2009) Piotr Cieplak et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- A hierarchical transition state search algorithm
- (2008) Jorge M. del Campo et al. JOURNAL OF CHEMICAL PHYSICS
- How Important are Temperature Effects for Cluster Polarizabilities?
- (2008) Gabriel U. Gamboa et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
- (2008) Adrian W. Lange et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
- (2008) Jochen Blumberger PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
- (2008) Alessandro Laio et al. REPORTS ON PROGRESS IN PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started